* Toppar stream file generated by * CHARMM General Force Field (CGenFF) program version 2.4.0 * For use with CGenFF version 4.4 * read rtf card append * Topologies generated by * CHARMM General Force Field (CGenFF) program version 2.4.0 * 36 1 ! "penalty" is the highest penalty score of the associated parameters. ! Penalties lower than 10 indicate the analogy is fair; penalties between 10 ! and 50 mean some basic validation is recommended; penalties higher than ! 50 indicate poor analogy and mandate extensive validation/optimization. RESI lig1 0.000 ! param penalty= 56.100 ; charge penalty= 18.333 GROUP ! CHARGE CH_PENALTY ATOM N1 NG2S3 -0.746 ! 0.000 ATOM C1 CG2R64 0.763 ! 1.134 ATOM N2 NG2R62 -0.481 ! 13.255 ATOM C2 CG2R64 0.688 ! 18.333 ATOM N3 NG311 -0.513 ! 2.332 ATOM C3 CG2R61 0.246 ! 13.658 ATOM C4 CG2R61 -0.195 ! 0.944 ATOM C5 CG2R61 -0.110 ! 0.000 ATOM C6 CG2R61 -0.115 ! 0.000 ATOM C7 CG2R61 -0.110 ! 0.000 ATOM C8 CG2R61 -0.195 ! 0.944 ATOM N4 NG2R62 -0.734 ! 16.080 ATOM C9 CG2R64 0.590 ! 15.321 ATOM C10 CG311 -0.016 ! 17.071 ATOM N5 NG301 -0.400 ! 13.102 ATOM C11 CG321 0.024 ! 7.546 ATOM C12 CG321 0.035 ! 0.190 ATOM N6 NG301 -0.647 ! 2.130 ATOM C13 CG321 0.040 ! 0.300 ATOM C14 CG321 0.049 ! 2.130 ATOM O OG311 -0.651 ! 0.300 ATOM C15 CG321 0.035 ! 0.190 ATOM C16 CG321 0.024 ! 7.546 ATOM C17 CG331 -0.271 ! 5.316 ATOM N7 NG2R62 -0.799 ! 9.102 ATOM H1 HGP4 0.347 ! 0.000 ATOM H2 HGP4 0.347 ! 0.000 ATOM H3 HGPAM1 0.361 ! 0.000 ATOM H4 HGR61 0.115 ! 0.000 ATOM H5 HGR61 0.115 ! 0.000 ATOM H6 HGR61 0.115 ! 0.000 ATOM H7 HGR61 0.115 ! 0.000 ATOM H8 HGR61 0.115 ! 0.000 ATOM H9 HGA1 0.090 ! 1.214 ATOM H10 HGA2 0.090 ! 0.030 ATOM H11 HGA2 0.090 ! 0.030 ATOM H12 HGA2 0.090 ! 0.000 ATOM H13 HGA2 0.090 ! 0.000 ATOM H14 HGA2 0.090 ! 0.000 ATOM H15 HGA2 0.090 ! 0.000 ATOM H16 HGA2 0.090 ! 0.000 ATOM H17 HGA2 0.090 ! 0.000 ATOM H18 HGP1 0.419 ! 0.000 ATOM H19 HGA2 0.090 ! 0.000 ATOM H20 HGA2 0.090 ! 0.000 ATOM H21 HGA2 0.090 ! 0.030 ATOM H22 HGA2 0.090 ! 0.030 ATOM H23 HGA3 0.090 ! 0.175 ATOM H24 HGA3 0.090 ! 0.175 ATOM H25 HGA3 0.090 ! 0.175 BOND N1 C1 BOND N1 H1 BOND N1 H2 BOND C1 N2 BOND C1 N7 BOND N2 C2 BOND C2 N3 BOND C2 N4 BOND N3 C3 BOND N3 H3 BOND C3 C4 BOND C3 C8 BOND C4 C5 BOND C4 H4 BOND C5 C6 BOND C5 H5 BOND C6 C7 BOND C6 H6 BOND C7 C8 BOND C7 H7 BOND C8 H8 BOND N4 C9 BOND C9 C10 BOND C9 N7 BOND C10 N5 BOND C10 C17 BOND C10 H9 BOND N5 C11 BOND N5 C16 BOND C11 C12 BOND C11 H10 BOND C11 H11 BOND C12 N6 BOND C12 H12 BOND C12 H13 BOND N6 C13 BOND N6 C15 BOND C13 C14 BOND C13 H14 BOND C13 H15 BOND C14 O BOND C14 H16 BOND C14 H17 BOND O H18 BOND C15 C16 BOND C15 H19 BOND C15 H20 BOND C16 H21 BOND C16 H22 BOND C17 H23 BOND C17 H24 BOND C17 H25 IMPR N1 H2 H1 C1 IMPR C1 N2 N7 N1 IMPR C2 N2 N4 N3 END read param card flex append * Parameters generated by analogy by * CHARMM General Force Field (CGenFF) program version 2.4.0 * ! Penalties lower than 10 indicate the analogy is fair; penalties between 10 ! and 50 mean some basic validation is recommended; penalties higher than ! 50 indicate poor analogy and mandate extensive validation/optimization. BONDS CG2R64 CG311 265.00 1.4800 ! lig1 , from CG2R62 CG311, penalty= 5 CG311 NG301 200.00 1.4500 ! lig1 , from CG321 NG301, penalty= 4 ANGLES CG311 CG2R64 NG2R62 63.50 116.00 ! lig1 , from CG331 CG2R64 NG2R62, penalty= 1.5 CG2R64 CG311 CG331 51.80 107.50 ! lig1 , from CG2R61 CG311 CG331, penalty= 3 CG2R64 CG311 NG301 78.00 107.00 ! lig1 , from CG2R62 CG321 NG311, penalty= 6.1 CG2R64 CG311 HGA1 43.00 111.00 ! lig1 , from CG2R62 CG311 HGA1, penalty= 1.5 CG331 CG311 NG301 73.00 113.20 ! lig1 , from CG331 CG311 NG321, penalty= 1.8 NG301 CG311 HGA1 32.40 109.50 50.00 2.14000 ! lig1 , from NG321 CG311 HGA1, penalty= 1.8 CG311 NG301 CG321 70.00 112.00 ! lig1 , from CG321 NG301 CG321, penalty= 0.6 CG2R61 NG311 CG2R64 34.78 114.44 ! lig1 , from CG2R61 NG311 CG2R62, penalty= 1.5 DIHEDRALS CG2R61 CG2R61 NG311 CG2R64 0.0800 2 180.00 ! lig1 , from CG2R61 CG2R61 NG311 CG2R62, penalty= 1.5 NG2R62 CG2R64 CG311 CG331 0.2300 2 180.00 ! lig1 , from NG2R60 CG2R61 CG321 CG321, penalty= 20.9 NG2R62 CG2R64 CG311 NG301 1.0000 2 180.00 ! lig1 , from CG2R62 CG2R62 CG321 NG311, penalty= 56.1 NG2R62 CG2R64 CG311 HGA1 0.0030 6 180.00 ! lig1 , from NG2R62 CG2R64 CG331 HGA3, penalty= 11 CG311 CG2R64 NG2R62 CG2R64 5.5000 2 180.00 ! lig1 , from CG331 CG2R64 NG2R62 CG2R64, penalty= 1.5 NG2R62 CG2R64 NG311 CG2R61 3.4400 2 180.00 ! lig1 , from NG2R62 CG2R64 NG301 CG2R61, penalty= 5 CG2R64 CG311 CG331 HGA3 0.0400 3 0.00 ! lig1 , from CG2R61 CG311 CG331 HGA3, penalty= 3 NG301 CG311 CG331 HGA3 0.1600 3 0.00 ! lig1 , from NG321 CG311 CG331 HGA3, penalty= 1.8 CG2R64 CG311 NG301 CG321 0.8000 1 180.00 ! lig1 , from CG2R62 CG321 NG311 CG321, penalty= 10.5 CG2R64 CG311 NG301 CG321 0.5000 2 0.00 ! lig1 , from CG2R62 CG321 NG311 CG321, penalty= 10.5 CG2R64 CG311 NG301 CG321 0.7000 3 0.00 ! lig1 , from CG2R62 CG321 NG311 CG321, penalty= 10.5 CG331 CG311 NG301 CG321 1.4200 1 180.00 ! lig1 , from CG321 CG321 NG301 CG321, penalty= 4.9 CG331 CG311 NG301 CG321 0.8200 2 0.00 ! lig1 , from CG321 CG321 NG301 CG321, penalty= 4.9 CG331 CG311 NG301 CG321 1.0200 3 0.00 ! lig1 , from CG321 CG321 NG301 CG321, penalty= 4.9 HGA1 CG311 NG301 CG321 0.1000 3 0.00 ! lig1 , from HGA2 CG321 NG301 CG321, penalty= 4 NG301 CG321 CG321 NG301 0.1600 1 180.00 ! lig1 , from CG321 CG321 CG321 NG301, penalty= 39 NG301 CG321 CG321 NG301 0.3900 2 0.00 ! lig1 , from CG321 CG321 CG321 NG301, penalty= 39 NG301 CG321 CG321 OG311 0.2000 3 0.00 ! lig1 , from OG311 CG311 CG321 NG301, penalty= 4 CG321 CG321 NG301 CG311 1.4200 1 180.00 ! lig1 , from CG321 CG321 NG301 CG321, penalty= 0.6 CG321 CG321 NG301 CG311 0.8200 2 0.00 ! lig1 , from CG321 CG321 NG301 CG321, penalty= 0.6 CG321 CG321 NG301 CG311 1.0200 3 0.00 ! lig1 , from CG321 CG321 NG301 CG321, penalty= 0.6 HGA2 CG321 NG301 CG311 0.1000 3 0.00 ! lig1 , from HGA2 CG321 NG301 CG321, penalty= 0.6 IMPROPERS CG2R64 NG2R62 NG2R62 NG311 40.0000 0 0.00 ! lig1 , from CG2R64 NG2R61 NG2R62 NG311, penalty= 22 END RETURN